MassBank Record: MSBNK-RIKEN_IMS-LQA00211
ACCESSION: MSBNK-RIKEN_IMS-LQA00211
RECORD_TITLE: PE(16:1e/12-HETE); LC-ESI-QTOF; MS2
DATE: 2017.09.05
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids
CH$NAME: PE(16:1e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H74NO8P
CH$EXACT_MASS: 740.018
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,30,32,35,39-40,43H,3-17,19,22,25-26,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/b21-18-,24-20-,27-23-,32-28+,35-30-
CH$LINK: INCHIKEY
MOFSRTWFULYXNI-XGDYEINXSA-N
CH$LINK: PUBCHEM
CID:134750164
AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50
MS$FOCUSED_ION: PRECURSOR_M/Z 738.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0217300900-8210cb2fe7269ab985d9
PK$NUM_PEAK: 474
PK$PEAK: m/z int. rel.int.
78.95648 31 12
78.95899 31 12
78.96025 61 23
78.9615 51 19
78.96275 31 12
78.96401 31 12
78.96526 31 12
78.96652 20 7
78.96777 41 15
78.96902 20 7
81.0781 20 7
107.0826 31 12
107.087 31 12
107.0885 41 15
107.0899 41 15
107.0914 31 12
108.0587 20 7
121.9988 20 7
127.075 20 7
135.1095 31 12
135.1111 20 7
135.1128 31 12
135.1144 20 7
135.116 61 23
135.1177 51 19
135.1193 51 19
135.121 31 12
135.1226 31 12
135.1243 51 19
139.1076 31 12
139.1093 41 15
139.1109 20 7
139.1126 61 23
139.1142 71 26
139.1176 31 12
140.0027 20 7
140.0043 20 7
140.006 61 23
140.0077 51 19
140.0094 92 34
140.011 61 23
140.0127 61 23
140.0144 71 26
140.016 102 38
140.0177 51 19
140.0194 41 15
151.1462 20 7
151.1479 31 12
151.1497 20 7
151.1514 20 7
151.1531 31 12
152.9958 20 7
153.125 20 7
153.1302 20 7
153.1319 20 7
163.1054 51 19
163.1072 31 12
163.109 41 15
163.1108 51 19
163.1126 71 26
163.1144 31 12
163.1162 71 26
163.1198 41 15
163.1216 20 7
163.1378 20 7
163.1432 31 12
165.09 20 7
165.3457 21 8
177.0861 20 7
177.088 20 7
177.0936 31 12
178.5593 20 7
179.0348 31 12
179.0367 31 12
179.0404 42 16
179.0461 21 8
179.0612 21 8
179.0895 21 8
179.0914 21 8
179.0933 63 24
179.0952 96 36
179.0971 139 52
179.099 276 103
179.1009 514 192
179.1028 514 192
179.1046 556 207
179.1065 559 209
179.1084 619 231
179.1103 591 220
179.1122 448 167
179.1141 342 128
179.116 237 88
179.1178 235 88
179.1197 172 64
179.1216 97 36
179.1235 43 16
179.1254 21 8
179.1273 44 16
179.1292 11 4
179.1311 11 4
179.1349 11 4
179.1443 11 4
179.7472 11 4
180.0368 20 7
180.0406 31 12
180.0576 11 4
180.1106 20 7
180.1163 31 12
180.1201 31 12
181.1213 11 4
181.1251 20 7
181.1327 31 12
181.1555 20 7
196.0221 20 7
196.0261 51 19
196.0281 61 23
196.03 82 31
196.032 71 26
196.034 184 69
196.036 122 46
196.0379 194 72
196.0399 163 61
196.0419 61 23
196.0439 102 38
196.0459 31 12
196.0478 20 7
196.0498 31 12
196.0518 20 7
203.1682 20 7
203.1722 41 15
203.1742 51 19
203.1762 61 23
203.1782 41 15
203.1802 92 34
203.1822 41 15
203.1842 71 26
203.1863 20 7
203.1883 31 12
207.0987 41 15
207.1048 20 7
207.1088 31 12
208.0948 20 7
208.0969 31 12
208.0989 61 23
208.1009 41 15
208.103 92 34
208.105 143 53
208.107 184 69
208.1091 143 53
208.1111 296 110
208.1131 194 72
208.1152 173 65
208.1172 112 42
208.1193 61 23
208.1213 41 15
208.1233 20 7
208.1254 41 15
208.1274 31 12
215.172 20 7
215.1824 20 7
229.1985 20 7
239.2215 20 7
239.2237 41 15
239.2259 20 7
239.2281 41 15
239.2302 51 19
239.2324 31 12
239.2346 92 34
239.2368 92 34
239.239 41 15
239.2412 51 19
239.2433 61 23
239.2477 61 23
239.2499 51 19
239.2521 20 7
240.2396 20 7
255.235 20 7
256.2233 21 8
256.4198 21 8
256.4334 21 8
256.7227 21 8
257.2022 41 15
257.2067 21 8
257.209 21 8
257.2112 62 23
257.2135 125 47
257.2158 126 47
257.218 240 90
257.2203 230 86
257.2226 292 109
257.2248 395 147
257.2271 334 125
257.2293 343 128
257.2316 408 152
257.2339 218 81
257.2361 207 77
257.2384 94 35
257.2407 52 19
257.2429 105 39
257.2452 31 12
257.2474 52 19
257.2497 31 12
257.2542 20 7
257.2678 21 8
273.0948 20 7
273.2673 11 4
275.2301 41 15
275.2324 41 15
275.2348 31 12
275.2371 41 15
275.2394 82 31
275.2418 20 7
275.2441 41 15
275.2465 31 12
275.2488 20 7
275.2512 20 7
275.2535 31 12
283.2108 20 7
283.2131 20 7
291.0936 20 7
291.096 20 7
291.2212 21 8
291.2404 31 12
291.2477 42 16
300.4918 21 8
301.1844 21 8
301.1893 43 16
301.1917 21 8
301.1942 62 23
301.1966 42 16
301.199 75 28
301.2015 188 70
301.2039 158 59
301.2064 255 95
301.2089 446 166
301.2113 415 155
301.2137 491 183
301.2162 501 187
301.2186 362 135
301.2211 469 175
301.2235 437 163
301.226 394 147
301.2285 222 83
301.2309 223 83
301.2333 149 56
301.2358 128 48
301.2382 11 4
301.2407 86 32
301.2431 53 20
301.2456 21 8
301.2505 31 12
302.2161 11 4
302.2284 20 7
302.2357 11 4
318.2292 20 7
318.2392 31 12
318.2468 55 21
318.2795 23 9
318.8058 23 9
319.1864 32 12
319.1889 21 8
319.1914 11 4
319.1939 11 4
319.1964 13 5
319.199 82 31
319.2015 59 22
319.204 155 58
319.2065 330 123
319.209 459 171
319.2116 772 288
319.2141 1104 412
319.2166 1538 574
319.2191 1835 685
319.2216 1783 665
319.2242 2203 822
319.2267 2608 973
319.2292 2678 999
319.2318 2207 823
319.2343 2224 830
319.2368 1969 735
319.2393 1502 560
319.2418 968 361
319.2444 667 249
319.2469 462 172
319.2494 277 103
319.2519 211 79
319.2544 148 55
319.257 77 29
319.2595 64 24
319.262 47 18
319.2645 13 5
319.2721 13 5
319.4107 13 5
320.0591 12 4
320.2207 13 5
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320.2308 41 15
320.2333 20 7
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320.2409 20 7
320.2561 20 7
375.2059 31 12
375.2251 51 19
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375.2332 31 12
375.2415 20 7
393.2372 20 7
408.2263 21 8
416.979 21 8
417.273 31 12
418.141 21 8
418.2391 31 12
418.2448 51 19
418.2477 73 27
418.2506 94 35
418.2535 157 59
418.2564 208 78
418.2593 292 109
418.2621 220 82
418.265 305 114
418.2679 253 94
418.2708 336 125
418.2737 347 129
418.2766 486 181
418.2795 253 94
418.2823 200 75
418.2852 221 82
418.2881 148 55
418.291 116 43
418.2939 42 16
418.2968 63 24
418.2997 63 24
418.3026 87 32
418.3055 32 12
418.343 11 4
426.2673 22 8
426.4975 31 12
434.9161 21 8
435.8082 22 8
436.2354 42 16
436.2413 21 8
436.2442 41 15
436.2472 55 21
436.2501 65 24
436.2531 143 53
436.256 97 36
436.259 212 79
436.2619 251 94
436.2649 342 128
436.2678 469 175
436.2708 416 155
436.2737 927 346
436.2766 786 293
436.2796 871 325
436.2825 890 332
436.2855 755 282
436.2884 1135 423
436.2914 832 310
436.2943 555 207
436.2973 513 191
436.3002 538 201
436.3032 337 126
436.3061 316 118
436.3091 136 51
436.312 148 55
436.3149 124 46
436.3179 45 17
436.3209 67 25
436.3238 21 8
436.3268 24 9
436.3356 11 4
436.6628 11 4
436.7011 11 4
437.0019 11 4
437.1258 11 4
437.2763 20 7
437.2792 20 7
437.2822 12 4
462.7364 20 7
490.2968 20 7
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545.3351 31 12
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545.3417 20 7
545.345 20 7
545.3483 20 7
545.3549 82 31
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599.3975 20 7
599.4114 20 7
627.3903 20 7
627.3974 20 7
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627.4221 20 7
720.4788 20 7
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736.1516 20 7
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736.2244 20 7
736.2358 31 12
738.4465 46 17
738.4504 36 13
738.4542 84 31
738.4581 96 36
738.4619 274 102
738.4657 287 107
738.4695 448 167
738.4734 438 163
738.4772 751 280
738.481 760 284
738.4849 1454 542
738.4887 1441 538
738.4926 1682 627
738.4964 1941 724
738.5002 2314 863
738.504 2303 859
738.5079 2229 832
738.5117 2368 883
738.5156 2470 921
738.5194 2392 892
738.5232 2508 936
738.527 2059 768
738.5309 2192 818
738.5347 1773 661
738.5386 1208 451
738.5424 863 322
738.5462 619 231
738.55 523 195
738.5539 390 145
738.5577 364 136
738.5616 68 25
738.5654 121 45
738.5692 78 29
738.5731 13 5
738.5769 77 29
738.5807 27 10
738.5961 13 5
738.5999 14 5
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739.532 82 31
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739.5474 20 7
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739.5665 20 7
//